# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-Bi
_database_code_depnum_ccdc_archive 'CCDC 2203727'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT342_6-Bi                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02178 Ang.
RESPONSE: Problem occured in the part of the hexane solvate. The 
structure is twinned.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 Bi N2 Si, C6 H14'
_chemical_formula_sum            'C42 H65 Bi N2 Si'
_chemical_formula_weight         835.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4794(7)
_cell_length_b                   17.0612(10)
_cell_length_c                   18.2148(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4188.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41387
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.586
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            33155
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8201
_reflns_number_gt                6035
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+10.1738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_number_reflns         8201
_refine_ls_number_parameters     427
_refine_ls_number_restraints     493
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1A Bi 0.66565(10) 0.2685(3) 0.64652(8) 0.0190(6) Uani 0.501(8) 1 d . . P A 2
Bi1 Bi 0.66569(9) 0.2312(2) 0.64628(8) 0.0141(5) Uani 0.499(8) 1 d . . P A 1
Si1 Si 0.70535(18) 0.2494(4) 0.45984(12) 0.0329(5) Uani 1 1 d . . . . .
N1 N 0.6101(9) 0.1106(6) 0.6620(8) 0.023(2) Uani 1 1 d D U . . .
N2 N 0.6123(9) 0.3898(6) 0.6644(8) 0.018(2) Uani 1 1 d . U . . .
C1 C 0.5257(3) 0.2505(6) 0.7077(2) 0.0147(12) Uani 1 1 d G . . . .
C2 C 0.4819(7) 0.1811(4) 0.7311(6) 0.015(3) Uani 1 1 d G . . A .
C3 C 0.3985(7) 0.1834(5) 0.7760(6) 0.022(3) Uani 1 1 d G . . A .
H3 H 0.368577 0.136003 0.791982 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3589(3) 0.2551(6) 0.7974(3) 0.0302(18) Uani 1 1 d G . . A .
H4 H 0.301914 0.256663 0.827994 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4027(7) 0.3245(5) 0.7739(7) 0.029(4) Uani 1 1 d G . . A .
H5 H 0.375650 0.373465 0.788537 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4861(7) 0.3222(4) 0.7291(6) 0.021(3) Uani 1 1 d G . . A .
C8 C 0.6596(13) 0.0423(7) 0.6384(10) 0.023(3) Uani 1 1 d . U . . .
C7 C 0.5295(10) 0.1045(8) 0.7111(8) 0.024(3) Uani 1 1 d D U . . .
H7A H 0.552910 0.078791 0.756685 0.029 Uiso 1 1 calc R U . A .
H7B H 0.478477 0.070102 0.688932 0.029 Uiso 1 1 calc R U . . .
C42 C -0.0604(9) 0.7495(13) 0.6685(8) 0.075(4) Uani 1 1 d . . . . .
H42A H -0.071189 0.692700 0.666416 0.112 Uiso 1 1 calc R U . . .
H42B H -0.122801 0.775768 0.680784 0.112 Uiso 1 1 calc R U . . .
H42C H -0.010572 0.761352 0.706064 0.112 Uiso 1 1 calc R U . . .
C9 C 0.7470(15) 0.0154(8) 0.6690(11) 0.027(3) Uani 1 1 d . . . . .
C11 C 0.7486(10) -0.0893(7) 0.5763(8) 0.027(3) Uani 1 1 d . U . . .
H11 H 0.780509 -0.133010 0.554327 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7940(12) -0.0493(7) 0.6367(10) 0.025(3) Uani 1 1 d . U . . .
H10 H 0.856340 -0.066594 0.654895 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6580(10) -0.0637(7) 0.5504(9) 0.025(3) Uani 1 1 d . U . . .
H12 H 0.624054 -0.092696 0.513585 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6169(13) 0.0045(7) 0.5783(11) 0.025(3) Uani 1 1 d . . . . .
C14 C 0.7894(11) 0.0561(7) 0.7359(10) 0.021(3) Uani 1 1 d . . . . .
H14 H 0.743459 0.100122 0.748548 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7935(17) 0.0014(11) 0.8032(13) 0.056(7) Uani 1 1 d . . . . .
H15A H 0.726123 -0.015165 0.816191 0.084 Uiso 1 1 calc R U . . .
H15B H 0.823323 0.029253 0.844727 0.084 Uiso 1 1 calc R U . . .
H15C H 0.833650 -0.044856 0.791413 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8933(14) 0.0932(9) 0.7200(14) 0.048(6) Uani 1 1 d . . . . .
H16A H 0.886708 0.133433 0.681951 0.072 Uiso 1 1 calc R U . . .
H16B H 0.938969 0.052283 0.703067 0.072 Uiso 1 1 calc R U . . .
H16C H 0.919378 0.116987 0.765002 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5143(15) 0.0183(9) 0.5446(13) 0.033(3) Uani 1 1 d . U . . .
H17 H 0.492262 0.071033 0.562201 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4368(16) -0.0357(10) 0.5647(12) 0.045(5) Uani 1 1 d . . . . .
H18A H 0.374447 -0.019652 0.541513 0.067 Uiso 1 1 calc R U . . .
H18B H 0.428743 -0.035778 0.618171 0.067 Uiso 1 1 calc R U . . .
H18C H 0.454523 -0.088548 0.548085 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5233(15) 0.0246(8) 0.4629(11) 0.032(4) Uani 1 1 d . . . . .
H19A H 0.532368 -0.027801 0.441898 0.049 Uiso 1 1 calc R U . . .
H19B H 0.580554 0.057430 0.450529 0.049 Uiso 1 1 calc R U . . .
H19C H 0.462859 0.048236 0.442836 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5322(10) 0.3956(7) 0.7033(8) 0.019(2) Uani 1 1 d . U . . .
H20 H 0.504275 0.445161 0.714848 0.023 Uiso 1 1 calc R U . A .
C21 C 0.6551(12) 0.4602(6) 0.6367(9) 0.016(2) Uani 1 1 d . . . . .
C22 C 0.6150(11) 0.5054(6) 0.5793(9) 0.015(2) Uani 1 1 d . U . . .
C23 C 0.6739(10) 0.5677(7) 0.5534(9) 0.022(2) Uani 1 1 d . U . . .
H23 H 0.652381 0.596065 0.511376 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7622(10) 0.5892(7) 0.5870(8) 0.024(3) Uani 1 1 d . U . . .
H24 H 0.798513 0.632855 0.568940 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7960(12) 0.5495(7) 0.6439(10) 0.026(3) Uani 1 1 d . U . . .
H25 H 0.854533 0.567061 0.667904 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7485(13) 0.4826(7) 0.6698(9) 0.018(3) Uani 1 1 d . . . . .
C28 C 0.4364(15) 0.5423(9) 0.5643(15) 0.044(5) Uani 1 1 d . . . . .
H28A H 0.454574 0.591182 0.539470 0.067 Uiso 1 1 calc R U . . .
H28B H 0.433880 0.551130 0.617427 0.067 Uiso 1 1 calc R U . . .
H28C H 0.371105 0.524963 0.546997 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5176(13) 0.4760(8) 0.5462(11) 0.025(3) Uani 1 1 d . . . . .
H27 H 0.498148 0.426498 0.571844 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5187(17) 0.4604(10) 0.4611(11) 0.042(5) Uani 1 1 d . . . . .
H29A H 0.542302 0.507348 0.435507 0.063 Uiso 1 1 calc R U . . .
H29B H 0.451430 0.447747 0.444479 0.063 Uiso 1 1 calc R U . . .
H29C H 0.563029 0.416346 0.450286 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7930(16) 0.4401(12) 0.7354(13) 0.050(5) Uani 1 1 d . . . . .
H30 H 0.750699 0.393746 0.747629 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7926(18) 0.4971(12) 0.8008(12) 0.060(7) Uani 1 1 d . . . . .
H31A H 0.844481 0.536593 0.793878 0.091 Uiso 1 1 calc R U . . .
H31B H 0.805100 0.467984 0.846224 0.091 Uiso 1 1 calc R U . . .
H31C H 0.727794 0.522963 0.803862 0.091 Uiso 1 1 calc R U . . .
C32 C 0.8964(18) 0.4129(15) 0.7207(14) 0.083(8) Uani 1 1 d . . . . .
H32A H 0.896973 0.380151 0.676474 0.125 Uiso 1 1 calc R U . . .
H32B H 0.920346 0.382272 0.762590 0.125 Uiso 1 1 calc R U . . .
H32C H 0.939581 0.458394 0.713268 0.125 Uiso 1 1 calc R U . . .
C33 C 0.6059(5) 0.2521(11) 0.5310(4) 0.0236(14) Uani 1 1 d . U . . .
H33A H 0.555729 0.211548 0.519494 0.028 Uiso 1 1 calc R U . A 1
H33B H 0.572656 0.303786 0.529341 0.028 Uiso 1 1 calc R U . A 1
C34 C 0.6505(8) 0.2517(17) 0.3656(5) 0.066(4) Uani 1 1 d . . . . .
H34A H 0.702214 0.264719 0.329807 0.098 Uiso 1 1 calc R U . . .
H34B H 0.597966 0.291386 0.363628 0.098 Uiso 1 1 calc R U . . .
H34C H 0.622409 0.200191 0.353853 0.098 Uiso 1 1 calc R U . . .
C35 C 0.7891(17) 0.1567(10) 0.4717(14) 0.063(7) Uani 1 1 d . . . . .
H35A H 0.748656 0.109342 0.465631 0.095 Uiso 1 1 calc R U . . .
H35B H 0.841685 0.157259 0.434561 0.095 Uiso 1 1 calc R U . . .
H35C H 0.818796 0.156903 0.520771 0.095 Uiso 1 1 calc R U . . .
C36 C 0.7832(14) 0.3342(9) 0.4715(12) 0.048(5) Uani 1 1 d . . . . .
H36A H 0.829156 0.338153 0.429936 0.071 Uiso 1 1 calc R U . . .
H36B H 0.821032 0.329173 0.517185 0.071 Uiso 1 1 calc R U . . .
H36C H 0.741862 0.381355 0.473623 0.071 Uiso 1 1 calc R U . . .
C37 C 0.3443(11) 0.755(2) 0.6193(10) 0.097(5) Uani 1 1 d . . . . .
H37A H 0.397701 0.748138 0.583455 0.145 Uiso 1 1 calc R U . . .
H37B H 0.357334 0.722980 0.662648 0.145 Uiso 1 1 calc R U . . .
H37C H 0.341040 0.810636 0.633794 0.145 Uiso 1 1 calc R U . . .
C38 C 0.2467(11) 0.7313(11) 0.5853(9) 0.078(4) Uani 1 1 d . U . . .
H38A H 0.247497 0.750432 0.534032 0.093 Uiso 1 1 calc R U . . .
H38B H 0.246922 0.673360 0.582864 0.093 Uiso 1 1 calc R U . . .
C39 C 0.1521(10) 0.7539(18) 0.6161(8) 0.078(4) Uani 1 1 d . . . . .
H39A H 0.153852 0.811296 0.624172 0.093 Uiso 1 1 calc R U . . .
H39B H 0.146503 0.728999 0.664952 0.093 Uiso 1 1 calc R U . . .
C40 C 0.0616(12) 0.7362(14) 0.5757(9) 0.091(4) Uani 1 1 d . U . . .
H40A H 0.072666 0.749150 0.523398 0.110 Uiso 1 1 calc R U . . .
H40B H 0.049583 0.679066 0.578817 0.110 Uiso 1 1 calc R U . . .
C41 C -0.0266(16) 0.7761(12) 0.5998(12) 0.105(5) Uani 1 1 d . U . . .
H41A H -0.012925 0.832972 0.602924 0.126 Uiso 1 1 calc R U . . .
H41B H -0.079684 0.768230 0.562954 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1A N2 2.215(11) . ?
Bi1A C1 2.212(3) . ?
Bi1A C33 2.271(8) . ?
Bi1 C1 2.218(4) . ?
Bi1 N1 2.208(11) . ?
Bi1 C33 2.278(8) . ?
Bi1 N2 2.819(11) . ?
Si1 C36 1.800(16) . ?
Si1 C33 1.864(7) . ?
Si1 C34 1.870(10) . ?
Si1 C35 1.955(18) . ?
N1 C8 1.410(17) . ?
N1 C7 1.4119(14) . ?
N2 C20 1.295(12) . ?
N2 C21 1.424(16) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.501(14) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C20 1.474(13) . ?
C8 C9 1.38(3) . ?
C8 C13 1.39(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C42 C41 1.41(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C9 C10 1.40(2) . ?
C9 C14 1.52(3) . ?
C11 C12 1.380(17) . ?
C11 C10 1.43(2) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.386(19) . ?
C12 H12 0.9500 . ?
C13 C17 1.53(2) . ?
C14 C15 1.54(2) . ?
C14 C16 1.56(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.44(2) . ?
C17 C19 1.50(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C22 1.41(2) . ?
C21 C26 1.45(2) . ?
C22 C23 1.408(18) . ?
C22 C27 1.53(2) . ?
C23 C24 1.388(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.32(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C30 1.52(3) . ?
C28 C27 1.61(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C29 1.57(3) . ?
C27 H27 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.49(3) . ?
C30 C31 1.54(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.510(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.445(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.456(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.44(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Bi1A C1 77.2(4) . . ?
N2 Bi1A C33 97.8(6) . . ?
C1 Bi1A C33 98.5(2) . . ?
C1 Bi1 N1 77.5(4) . . ?
C1 Bi1 C33 98.1(2) . . ?
N1 Bi1 C33 98.3(6) . . ?
C1 Bi1 N2 65.3(4) . . ?
N1 Bi1 N2 142.4(2) . . ?
C33 Bi1 N2 82.4(5) . . ?
C36 Si1 C33 108.5(8) . . ?
C36 Si1 C34 108.8(11) . . ?
C33 Si1 C34 110.7(4) . . ?
C36 Si1 C35 107.5(5) . . ?
C33 Si1 C35 111.0(8) . . ?
C34 Si1 C35 110.3(11) . . ?
C8 N1 C7 119.7(12) . . ?
C8 N1 Bi1 124.8(9) . . ?
C7 N1 Bi1 114.4(9) . . ?
C20 N2 C21 117.9(11) . . ?
C20 N2 Bi1A 114.9(9) . . ?
C21 N2 Bi1A 127.1(9) . . ?
C20 N2 Bi1 110.4(8) . . ?
C21 N2 Bi1 131.6(9) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Bi1 112.9(6) . . ?
C6 C1 Bi1 126.8(6) . . ?
C2 C1 Bi1A 129.4(6) . . ?
C6 C1 Bi1A 110.3(6) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 120.8(8) . . ?
C1 C2 C7 119.1(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C20 120.3(8) . . ?
C1 C6 C20 119.7(8) . . ?
C9 C8 C13 121.0(15) . . ?
C9 C8 N1 123.7(16) . . ?
C13 C8 N1 115.2(15) . . ?
N1 C7 C2 114.7(10) . . ?
N1 C7 H7A 108.6 . . ?
C2 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 C9 C10 118.5(17) . . ?
C8 C9 C14 119.6(14) . . ?
C10 C9 C14 121.9(16) . . ?
C12 C11 C10 119.4(13) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C9 C10 C11 120.3(15) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C12 C13 119.5(14) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 120.8(15) . . ?
C12 C13 C17 110.0(14) . . ?
C8 C13 C17 128.0(15) . . ?
C9 C14 C15 112.0(14) . . ?
C9 C14 C16 112.0(17) . . ?
C15 C14 C16 111.1(17) . . ?
C9 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
C16 C14 H14 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.9(19) . . ?
C18 C17 C13 117.0(16) . . ?
C19 C17 C13 109.7(18) . . ?
C18 C17 H17 106.2 . . ?
C19 C17 H17 106.2 . . ?
C13 C17 H17 106.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C6 117.5(11) . . ?
N2 C20 H20 121.3 . . ?
C6 C20 H20 121.3 . . ?
C22 C21 N2 124.7(14) . . ?
C22 C21 C26 119.9(13) . . ?
N2 C21 C26 115.3(13) . . ?
C23 C22 C21 116.5(14) . . ?
C23 C22 C27 126.9(14) . . ?
C21 C22 C27 116.2(13) . . ?
C24 C23 C22 122.3(14) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 120.5(13) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.9(15) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 118.5(15) . . ?
C25 C26 C30 118.4(16) . . ?
C21 C26 C30 123.0(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 C29 115.8(17) . . ?
C22 C27 C28 105.9(13) . . ?
C29 C27 C28 109.1(18) . . ?
C22 C27 H27 108.6 . . ?
C29 C27 H27 108.6 . . ?
C28 C27 H27 108.6 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C26 112(2) . . ?
C32 C30 C31 110(2) . . ?
C26 C30 C31 107.8(15) . . ?
C32 C30 H30 109.0 . . ?
C26 C30 H30 109.0 . . ?
C31 C30 H30 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 Bi1A 113.1(4) . . ?
Si1 C33 Bi1 112.5(4) . . ?
Si1 C33 H33A 109.1 . . ?
Bi1 C33 H33A 109.1 . . ?
Si1 C33 H33B 109.1 . . ?
Bi1 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 122.5(16) . . ?
C39 C38 H38A 106.7 . . ?
C37 C38 H38A 106.7 . . ?
C39 C38 H38B 106.7 . . ?
C37 C38 H38B 106.7 . . ?
H38A C38 H38B 106.6 . . ?
C38 C39 C40 119.3(17) . . ?
C38 C39 H39A 107.5 . . ?
C40 C39 H39A 107.5 . . ?
C38 C39 H39B 107.5 . . ?
C40 C39 H39B 107.5 . . ?
H39A C39 H39B 107.0 . . ?
C41 C40 C39 116.2(19) . . ?
C41 C40 H40A 108.2 . . ?
C39 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
C39 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
C42 C41 C40 112.7(19) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?

_refine_diff_density_max         1.432
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.107



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7-Sb
_database_code_depnum_ccdc_archive 'CCDC 2203731'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H60 N4 Sb2 Si2'
_chemical_formula_sum            'C32 H60 N4 Sb2 Si2'
_chemical_formula_weight         800.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6926(5)
_cell_length_b                   9.9028(6)
_cell_length_c                   11.5941(7)
_cell_angle_alpha                114.372(2)
_cell_angle_beta                 101.681(2)
_cell_angle_gamma                96.559(2)
_cell_volume                     967.98(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31469
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             410
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.585
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.550
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            31448
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4432
_reflns_number_gt                4244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+1.3090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0346(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4432
_refine_ls_number_parameters     189
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.57017(2) 0.40902(2) 0.54898(2) 0.01543(7) Uani 1 1 d . U . . .
Si1 Si 0.76729(6) 0.60883(6) 0.86611(5) 0.01832(12) Uani 1 1 d . U . . .
N1 N 0.3781(2) 0.0818(2) 0.31043(19) 0.0243(4) Uani 1 1 d . U . . .
C1 C 0.6728(2) 0.3068(2) 0.39181(19) 0.0178(4) Uani 1 1 d . U . . .
N2 N 0.8957(2) 0.6148(2) 0.34881(19) 0.0288(4) Uani 1 1 d . U . . .
C2 C 0.6355(2) 0.1462(2) 0.3260(2) 0.0227(4) Uani 1 1 d . U . . .
C3 C 0.7021(3) 0.0666(3) 0.2311(3) 0.0357(6) Uani 1 1 d . U . . .
H3 H 0.6771 -0.0413 0.1884 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8036(3) 0.1425(3) 0.1985(3) 0.0411(7) Uani 1 1 d . U . . .
H4 H 0.8486 0.0871 0.1337 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7769(2) 0.3839(2) 0.35765(19) 0.0204(4) Uani 1 1 d . U . . .
C5 C 0.8401(3) 0.3003(3) 0.2607(2) 0.0317(5) Uani 1 1 d . U . . .
H5 H 0.9091 0.3523 0.2369 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3266(3) 0.0085(3) 0.1671(2) 0.0345(5) Uani 1 1 d . U . . .
H8A H 0.3953 0.0486 0.1313 0.052 Uiso 1 1 calc R U . . .
H8B H 0.2320 0.0292 0.1398 0.052 Uiso 1 1 calc R U . . .
H8C H 0.3177 -0.1014 0.1337 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5211(2) 0.0579(2) 0.3544(2) 0.0249(4) Uani 1 1 d . U . . .
H7A H 0.5202 -0.0518 0.3094 0.030 Uiso 1 1 calc R U . . .
H7B H 0.5449 0.0896 0.4503 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2757(3) 0.0272(3) 0.3663(3) 0.0361(6) Uani 1 1 d . U . . .
H9A H 0.1800 0.0420 0.3335 0.054 Uiso 1 1 calc R U . . .
H9B H 0.3077 0.0841 0.4626 0.054 Uiso 1 1 calc R U . . .
H9C H 0.2706 -0.0812 0.3403 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8297(2) 0.5559(2) 0.4260(2) 0.0215(4) Uani 1 1 d . U . . .
H10A H 0.7470 0.6031 0.4447 0.026 Uiso 1 1 calc R U . . .
H10B H 0.9012 0.5861 0.5114 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7865(3) 0.6129(4) 0.2413(3) 0.0496(8) Uani 1 1 d . U . . .
H11A H 0.8336 0.6502 0.1895 0.074 Uiso 1 1 calc R U . . .
H11B H 0.7221 0.6785 0.2773 0.074 Uiso 1 1 calc R U . . .
H11C H 0.7302 0.5087 0.1847 0.074 Uiso 1 1 calc R U . . .
C12 C 0.9844(3) 0.7678(3) 0.4312(3) 0.0348(5) Uani 1 1 d . U . . .
H12A H 1.0351 0.8003 0.3787 0.052 Uiso 1 1 calc R U . . .
H12B H 1.0552 0.7683 0.5050 0.052 Uiso 1 1 calc R U . . .
H12C H 0.9226 0.8379 0.4653 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7522(2) 0.5887(2) 0.69687(19) 0.0205(4) Uani 1 1 d . U . . .
H13A H 0.8426 0.5665 0.6736 0.025 Uiso 1 1 calc R U . . .
H13B H 0.7411 0.6864 0.6958 0.025 Uiso 1 1 calc R U . . .
C14 C 0.9240(2) 0.7684(3) 0.9865(2) 0.0258(4) Uani 1 1 d . U . . .
H14A H 1.0145 0.7401 0.9707 0.039 Uiso 1 1 calc R U . . .
H14B H 0.9236 0.7882 1.0765 0.039 Uiso 1 1 calc R U . . .
H14C H 0.9158 0.8602 0.9751 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5979(3) 0.6464(3) 0.9139(3) 0.0359(6) Uani 1 1 d . U . . .
H15A H 0.5162 0.5634 0.8503 0.054 Uiso 1 1 calc R U . . .
H15B H 0.5813 0.7425 0.9147 0.054 Uiso 1 1 calc R U . . .
H15C H 0.6071 0.6529 1.0019 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8006(4) 0.4282(3) 0.8689(3) 0.0409(6) Uani 1 1 d . U . . .
H16A H 0.7155 0.3459 0.8126 0.061 Uiso 1 1 calc R U . . .
H16B H 0.8193 0.4405 0.9594 0.061 Uiso 1 1 calc R U . . .
H16C H 0.8845 0.4033 0.8362 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C13 2.1813(19) . ?
Sb1 C1 2.1857(19) . ?
Sb1 Sb1 2.8303(3) 2_666 ?
Si1 C13 1.862(2) . ?
Si1 C15 1.865(3) . ?
Si1 C16 1.865(3) . ?
Si1 C14 1.878(2) . ?
N1 C9 1.457(3) . ?
N1 C8 1.458(3) . ?
N1 C7 1.458(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.413(3) . ?
N2 C11 1.455(3) . ?
N2 C12 1.457(3) . ?
N2 C10 1.459(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.506(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.396(3) . ?
C6 C10 1.522(3) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Sb1 C1 99.77(8) . . ?
C13 Sb1 Sb1 97.35(6) . 2_666 ?
C1 Sb1 Sb1 98.02(5) . 2_666 ?
C13 Si1 C15 110.94(11) . . ?
C13 Si1 C16 108.35(11) . . ?
C15 Si1 C16 109.26(15) . . ?
C13 Si1 C14 109.66(10) . . ?
C15 Si1 C14 109.76(11) . . ?
C16 Si1 C14 108.83(12) . . ?
C9 N1 C8 110.6(2) . . ?
C9 N1 C7 110.99(19) . . ?
C8 N1 C7 110.91(19) . . ?
C6 C1 C2 118.59(18) . . ?
C6 C1 Sb1 126.69(15) . . ?
C2 C1 Sb1 114.57(15) . . ?
C11 N2 C12 110.3(2) . . ?
C11 N2 C10 111.05(19) . . ?
C12 N2 C10 111.31(18) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 118.6(2) . . ?
C1 C2 C7 121.04(19) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C10 117.46(19) . . ?
C1 C6 C10 122.98(18) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 C2 111.77(18) . . ?
N1 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 113.37(17) . . ?
N2 C10 H10A 108.9 . . ?
C6 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C6 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 Sb1 112.81(10) . . ?
Si1 C13 H13A 109.0 . . ?
Sb1 C13 H13A 109.0 . . ?
Si1 C13 H13B 109.0 . . ?
Sb1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.822
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.076



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7-Bi
_database_code_depnum_ccdc_archive 'CCDC 2203730'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_7-Bi                
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Bi1 ...  
RESPONSE: The type of atom is unambiguous and there is definitely no
 confusion.
;
_vrf_PLAT972_7-Bi                
;
PROBLEM: Check Calcd Resid. Dens.  ...  
RESPONSE: The type of atom is unambiguous and there is definitely no
 confusion.
;
# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H30 Bi N2 Si'
_chemical_formula_sum            'C16 H30 Bi N2 Si'
_chemical_formula_weight         487.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8084(4)
_cell_length_b                   9.9912(4)
_cell_length_c                   11.6118(4)
_cell_angle_alpha                114.184(2)
_cell_angle_beta                 100.792(2)
_cell_angle_gamma                98.542(2)
_cell_volume                     986.96(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24944
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    8.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1789
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.240
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            23235
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4084
_reflns_number_gt                3504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4084
_refine_ls_number_parameters     198
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.56445(3) 0.40252(4) 0.55127(3) 0.02142(14) Uani 0.9661(16) 1 d . U P A
1
Bi1A Bi 0.6843(14) 0.5691(15) 0.5675(11) 0.039(4) Uani 0.0339(16) 1 d . U P A 2
C1 C 0.6723(9) 0.3014(11) 0.3891(9) 0.0263(17) Uani 1 1 d . U . . .
C13 C 0.7576(9) 0.5905(12) 0.7043(9) 0.030(2) Uani 1 1 d . U . . .
H13A H 0.8463 0.5681 0.6806 0.036 Uiso 1 1 calc R U . A 1
H13B H 0.7500 0.6878 0.7035 0.036 Uiso 1 1 calc R U . A 1
N1 N 0.3784(9) 0.0803(10) 0.3116(9) 0.0370(18) Uani 1 1 d . U . . .
Si1 Si 0.7703(3) 0.6100(3) 0.8721(2) 0.0265(5) Uani 1 1 d . U . . .
C4 C 0.8008(14) 0.1432(15) 0.1969(13) 0.057(3) Uani 1 1 d . U . . .
H4 H 0.8456 0.0887 0.1330 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6973(13) 0.0669(14) 0.2282(12) 0.050(3) Uani 1 1 d . U . . .
H3 H 0.6702 -0.0407 0.1838 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6313(10) 0.1415(11) 0.3222(9) 0.0316(18) Uani 1 1 d . U . . .
N2 N 0.8967(9) 0.6154(11) 0.3518(9) 0.041(2) Uani 1 1 d . U . . .
C5 C 0.8395(12) 0.2994(14) 0.2587(11) 0.045(2) Uani 1 1 d . U . . .
H5 H 0.9090 0.3525 0.2351 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7772(10) 0.3805(12) 0.3562(9) 0.0323(19) Uani 1 1 d . U . . .
C9 C 0.3255(12) 0.0132(13) 0.1668(11) 0.044(2) Uani 1 1 d . U . . .
H9A H 0.3964 0.0546 0.1329 0.067 Uiso 1 1 calc R U . . .
H9B H 0.2347 0.0378 0.1427 0.067 Uiso 1 1 calc R U . . .
H9C H 0.3105 -0.0971 0.1290 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2724(13) 0.0216(14) 0.3634(13) 0.050(3) Uani 1 1 d . U . . .
H8A H 0.3113 0.0599 0.4583 0.075 Uiso 1 1 calc R U . . .
H8B H 0.2496 -0.0894 0.3207 0.075 Uiso 1 1 calc R U . . .
H8C H 0.1851 0.0550 0.3459 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5171(11) 0.0531(12) 0.3484(11) 0.037(2) Uani 1 1 d . U . . .
H7A H 0.5111 -0.0562 0.2991 0.044 Uiso 1 1 calc R U . . .
H7B H 0.5425 0.0798 0.4432 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8331(10) 0.5519(12) 0.4280(9) 0.0306(19) Uani 1 1 d . U . . .
H10A H 0.7530 0.5975 0.4508 0.037 Uiso 1 1 calc R U . . .
H10B H 0.9059 0.5798 0.5110 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7907(14) 0.6119(18) 0.2473(13) 0.063(4) Uani 1 1 d . U . . .
H11A H 0.8372 0.6581 0.2001 0.095 Uiso 1 1 calc R U . . .
H11B H 0.7229 0.6686 0.2833 0.095 Uiso 1 1 calc R U . . .
H11C H 0.7391 0.5065 0.1867 0.095 Uiso 1 1 calc R U . . .
C12 C 0.9865(12) 0.7650(14) 0.4348(13) 0.049(3) Uani 1 1 d . U . . .
H12A H 1.0246 0.8070 0.3811 0.074 Uiso 1 1 calc R U . . .
H12B H 1.0661 0.7608 0.4973 0.074 Uiso 1 1 calc R U . . .
H12C H 0.9302 0.8298 0.4830 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9254(12) 0.7704(12) 0.9930(10) 0.038(2) Uani 1 1 d . U . . .
H15A H 1.0148 0.7472 0.9743 0.058 Uiso 1 1 calc R U . . .
H15B H 0.9270 0.7848 1.0820 0.058 Uiso 1 1 calc R U . . .
H15C H 0.9158 0.8632 0.9861 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8006(15) 0.4302(14) 0.8732(13) 0.055(3) Uani 1 1 d . U . . .
H14A H 0.7176 0.3460 0.8130 0.082 Uiso 1 1 calc R U . . .
H14B H 0.8134 0.4398 0.9622 0.082 Uiso 1 1 calc R U . . .
H14C H 0.8867 0.4105 0.8449 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5995(12) 0.6412(15) 0.9184(12) 0.049(3) Uani 1 1 d . U . . .
H16A H 0.5186 0.5577 0.8531 0.073 Uiso 1 1 calc R U . . .
H16B H 0.5846 0.7371 0.9211 0.073 Uiso 1 1 calc R U . . .
H16C H 0.6065 0.6449 1.0050 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C1 2.279(9) . ?
Bi1 C13 2.285(9) . ?
Bi1 Bi1 2.9797(6) 2_666 ?
Bi1A C1 2.595(15) . ?
Bi1A C6 2.822(15) . ?
Bi1A Bi1A 3.47(3) 2_666 ?
C1 C6 1.408(13) . ?
C1 C2 1.412(14) . ?
C13 Si1 1.855(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N1 C7 1.447(13) . ?
N1 C8 1.458(14) . ?
N1 C9 1.481(13) . ?
Si1 C15 1.867(11) . ?
Si1 C14 1.869(11) . ?
Si1 C16 1.883(11) . ?
C4 C3 1.370(17) . ?
C4 C5 1.378(18) . ?
C4 H4 0.9500 . ?
C3 C2 1.381(15) . ?
C3 H3 0.9500 . ?
C2 C7 1.477(14) . ?
N2 C11 1.427(15) . ?
N2 C12 1.432(15) . ?
N2 C10 1.457(11) . ?
C5 C6 1.402(14) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Bi1 C13 98.3(3) . . ?
C1 Bi1 Bi1 96.4(2) . 2_666 ?
C13 Bi1 Bi1 96.0(2) . 2_666 ?
C1 Bi1A C6 29.8(3) . . ?
C1 Bi1A Bi1A 79.9(5) . 2_666 ?
C6 Bi1A Bi1A 99.8(6) . 2_666 ?
C6 C1 C2 119.1(9) . . ?
C6 C1 Bi1 127.0(7) . . ?
C2 C1 Bi1 113.8(7) . . ?
C6 C1 Bi1A 84.1(7) . . ?
C2 C1 Bi1A 156.5(7) . . ?
Si1 C13 Bi1 112.2(4) . . ?
Si1 C13 H13A 109.2 . . ?
Bi1 C13 H13A 109.2 . . ?
Si1 C13 H13B 109.2 . . ?
Bi1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C7 N1 C8 112.9(8) . . ?
C7 N1 C9 109.9(9) . . ?
C8 N1 C9 109.9(9) . . ?
C13 Si1 C15 110.0(5) . . ?
C13 Si1 C14 107.8(5) . . ?
C15 Si1 C14 108.9(6) . . ?
C13 Si1 C16 111.0(5) . . ?
C15 Si1 C16 110.2(5) . . ?
C14 Si1 C16 109.0(6) . . ?
C3 C4 C5 119.6(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C3 C2 122.1(12) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C2 C1 119.0(10) . . ?
C3 C2 C7 119.6(10) . . ?
C1 C2 C7 121.4(9) . . ?
C11 N2 C12 111.8(10) . . ?
C11 N2 C10 111.9(8) . . ?
C12 N2 C10 111.0(9) . . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 C10 117.8(9) . . ?
C1 C6 C10 122.5(9) . . ?
C5 C6 Bi1A 173.1(8) . . ?
C1 C6 Bi1A 66.2(6) . . ?
C10 C6 Bi1A 56.3(5) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 C2 112.5(8) . . ?
N1 C7 H7A 109.1 . . ?
C2 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N2 C10 C6 113.4(8) . . ?
N2 C10 H10A 108.9 . . ?
C6 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C6 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         2.852
_refine_diff_density_min         -3.532
_refine_diff_density_rms         0.281



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-Sb
_database_code_depnum_ccdc_archive 'CCDC 2203732'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 N2 Sb Si, C6 H14'
_chemical_formula_sum            'C42 H65 N2 Sb Si'
_chemical_formula_weight         747.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.5556(5)
_cell_length_b                   18.2010(6)
_cell_length_c                   16.9952(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4193.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38248
_cell_measurement_theta_min      1
_cell_measurement_theta_max      29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.525
_exptl_crystal_size_min          0.373
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.841
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            32788
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7888
_reflns_number_gt                6376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+2.5855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7888
_refine_ls_number_parameters     439
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.65824(6) 0.39787(5) 0.51769(2) 0.0173(8) Uani 0.555(12) 1 d . . P A 1
Sb1A Sb 0.65832(9) 0.39812(7) 0.47413(16) 0.0232(12) Uani 0.445(12) 1 d . . P A
2
Si1 Si 0.70680(9) 0.21592(6) 0.4957(4) 0.0366(3) Uani 1 1 d . . . . .
N1 N 0.6102(6) 0.4112(4) 0.6327(4) 0.0234(15) Uani 1 1 d . . . . .
C1 C 0.5259(2) 0.45809(17) 0.4972(6) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.6107(5) 0.4129(4) 0.3581(5) 0.0214(14) Uani 1 1 d . . . . .
C2 C 0.4834(6) 0.4811(4) 0.5665(5) 0.0225(16) Uani 1 1 d . . . . .
C3 C 0.4033(7) 0.5260(5) 0.5654(6) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.374749 0.541968 0.613455 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3622(3) 0.5490(2) 0.4931(7) 0.0376(10) Uani 1 1 d . . . . .
H4 H 0.306280 0.580438 0.493194 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5310(7) 0.4581(5) 0.6422(5) 0.0295(19) Uani 1 1 d . . . . .
H7A H 0.553582 0.502573 0.670432 0.035 Uiso 1 1 calc R U . . .
H7B H 0.480936 0.433575 0.675493 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4862(6) 0.4807(4) 0.4246(5) 0.0233(17) Uani 1 1 d . . . . .
C5 C 0.4009(6) 0.5272(5) 0.4242(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.372047 0.542440 0.375946 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6572(6) 0.3873(5) 0.7023(5) 0.0220(15) Uani 1 1 d . . . . .
C9 C 0.7466(7) 0.4203(4) 0.7269(6) 0.0268(17) Uani 1 1 d . . . . .
C10 C 0.7951(7) 0.3922(5) 0.7914(6) 0.0313(18) Uani 1 1 d . . . . .
H10 H 0.855187 0.414245 0.807897 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7583(7) 0.3324(5) 0.8331(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.794115 0.312362 0.876032 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6685(7) 0.3027(5) 0.8108(5) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.640647 0.263912 0.840925 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6187(6) 0.3284(5) 0.7455(5) 0.0247(16) Uani 1 1 d . . . . .
C14 C 0.7899(7) 0.4859(5) 0.6853(6) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.745362 0.497312 0.639965 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8920(10) 0.4722(8) 0.6513(8) 0.069(4) Uani 1 1 d . . . . .
H15A H 0.887748 0.434991 0.609790 0.103 Uiso 1 1 calc R U . . .
H15B H 0.936091 0.454858 0.693021 0.103 Uiso 1 1 calc R U . . .
H15C H 0.917964 0.518042 0.629154 0.103 Uiso 1 1 calc R U . . .
C16 C 0.7868(11) 0.5532(8) 0.7410(8) 0.068(4) Uani 1 1 d . . . . .
H16A H 0.799154 0.598111 0.710715 0.102 Uiso 1 1 calc R U . . .
H16B H 0.837571 0.547861 0.781651 0.102 Uiso 1 1 calc R U . . .
H16C H 0.721726 0.556284 0.765909 0.102 Uiso 1 1 calc R U . . .
C17 C 0.5164(6) 0.2940(5) 0.7232(6) 0.0308(18) Uani 1 1 d . . . . .
H17 H 0.494790 0.315539 0.671910 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4413(8) 0.3135(6) 0.7845(7) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.443030 0.366609 0.794093 0.069 Uiso 1 1 calc R U . . .
H19B H 0.456248 0.287323 0.833408 0.069 Uiso 1 1 calc R U . . .
H19C H 0.375490 0.299448 0.765960 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5246(9) 0.2112(5) 0.7133(7) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.460194 0.191099 0.698523 0.071 Uiso 1 1 calc R U . . .
H18B H 0.546220 0.189104 0.762976 0.071 Uiso 1 1 calc R U . . .
H18C H 0.572824 0.200077 0.671990 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5324(7) 0.4568(5) 0.3512(5) 0.0281(18) Uani 1 1 d . . . . .
H20 H 0.507954 0.471722 0.301347 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6591(6) 0.3862(4) 0.2883(5) 0.0227(15) Uani 1 1 d . . . . .
C22 C 0.6164(7) 0.3275(5) 0.2458(5) 0.0269(17) Uani 1 1 d . . . . .
C23 C 0.6689(7) 0.3008(5) 0.1809(5) 0.0334(19) Uani 1 1 d . . . . .
H23 H 0.643504 0.260196 0.152178 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7563(7) 0.3323(6) 0.1579(6) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.789099 0.313902 0.112599 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7969(7) 0.3888(6) 0.1983(5) 0.0339(19) Uani 1 1 d . . . . .
H25 H 0.857998 0.409049 0.181539 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7490(6) 0.4181(5) 0.2654(5) 0.0263(18) Uani 1 1 d . . . . .
C27 C 0.5207(7) 0.2945(5) 0.2670(6) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.499927 0.316507 0.318342 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4396(8) 0.3133(6) 0.2055(7) 0.051(3) Uani 1 1 d . . . . .
H28A H 0.460158 0.295791 0.153476 0.077 Uiso 1 1 calc R U . . .
H28B H 0.429826 0.366647 0.203707 0.077 Uiso 1 1 calc R U . . .
H28C H 0.377623 0.289350 0.220450 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5222(9) 0.2104(6) 0.2776(7) 0.048(2) Uani 1 1 d . . . . .
H29A H 0.537253 0.186976 0.227090 0.072 Uiso 1 1 calc R U . . .
H29B H 0.457530 0.193763 0.296159 0.072 Uiso 1 1 calc R U . . .
H29C H 0.572787 0.197083 0.316232 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7894(7) 0.4862(6) 0.3053(6) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.746595 0.497625 0.351667 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7893(10) 0.5520(8) 0.2516(8) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.828781 0.541161 0.204739 0.098 Uiso 1 1 calc R U . . .
H31B H 0.817624 0.594249 0.279272 0.098 Uiso 1 1 calc R U . . .
H31C H 0.721420 0.563272 0.235933 0.098 Uiso 1 1 calc R U . . .
C32 C 0.8942(10) 0.4721(8) 0.3352(9) 0.074(4) Uani 1 1 d . . . . .
H32A H 0.938182 0.463608 0.290399 0.111 Uiso 1 1 calc R U . . .
H32B H 0.894270 0.428807 0.369463 0.111 Uiso 1 1 calc R U . . .
H32C H 0.917194 0.514957 0.364981 0.111 Uiso 1 1 calc R U . . .
C33 C 0.6067(3) 0.28596(18) 0.4952(6) 0.0267(8) Uani 1 1 d . . . . .
H33A H 0.557291 0.272660 0.535643 0.032 Uiso 1 1 calc R U . A 1
H33B H 0.573283 0.284772 0.443362 0.032 Uiso 1 1 calc R U . A 1
C34 C 0.7859(9) 0.2263(7) 0.4066(7) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.744047 0.232864 0.360107 0.096 Uiso 1 1 calc R U . . .
H34B H 0.826579 0.182202 0.399978 0.096 Uiso 1 1 calc R U . . .
H34C H 0.828747 0.269288 0.412845 0.096 Uiso 1 1 calc R U . . .
C35 C 0.6527(4) 0.1217(3) 0.4947(9) 0.0704(17) Uani 1 1 d . . . . .
H35A H 0.599569 0.119503 0.455659 0.106 Uiso 1 1 calc R U . . .
H35B H 0.626091 0.110242 0.546878 0.106 Uiso 1 1 calc R U . . .
H35C H 0.703976 0.086002 0.481047 0.106 Uiso 1 1 calc R U . . .
C36 C 0.7860(9) 0.2284(7) 0.5849(7) 0.067(4) Uani 1 1 d . . . . .
H36A H 0.845578 0.198209 0.579766 0.100 Uiso 1 1 calc R U . . .
H36B H 0.749258 0.213226 0.631784 0.100 Uiso 1 1 calc R U . . .
H36C H 0.804726 0.280176 0.589731 0.100 Uiso 1 1 calc R U . . .
C37 C 1.0619(4) 0.5780(4) 0.4922(8) 0.0698(17) Uani 1 1 d . . . . .
H37A H 1.103808 0.585358 0.445864 0.105 Uiso 1 1 calc R U . . .
H37B H 1.004673 0.548022 0.477735 0.105 Uiso 1 1 calc R U . . .
H37C H 1.099800 0.552781 0.533267 0.105 Uiso 1 1 calc R U . . .
C38 C 1.0280(6) 0.6502(5) 0.5221(7) 0.099(3) Uani 1 1 d . U . . .
H38A H 1.020706 0.646987 0.579956 0.119 Uiso 1 1 calc R U . . .
H38B H 1.079618 0.687249 0.510916 0.119 Uiso 1 1 calc R U . . .
C39 C 0.9379(5) 0.6750(4) 0.4898(12) 0.099(3) Uani 1 1 d . . . . .
H39A H 0.950032 0.682032 0.432811 0.119 Uiso 1 1 calc R U . . .
H39B H 0.926493 0.724579 0.511965 0.119 Uiso 1 1 calc R U . . .
C40 C 0.8467(4) 0.6374(3) 0.4957(10) 0.0760(19) Uani 1 1 d . . . . .
H40A H 0.841163 0.608273 0.446688 0.091 Uiso 1 1 calc R U . . .
H40B H 0.855702 0.601362 0.538707 0.091 Uiso 1 1 calc R U . . .
C41 C 0.7522(5) 0.6678(4) 0.5078(13) 0.104(3) Uani 1 1 d . U . . .
H41A H 0.750876 0.714240 0.477468 0.125 Uiso 1 1 calc R U . . .
H41B H 0.749588 0.681949 0.564013 0.125 Uiso 1 1 calc R U . . .
C42 C 0.6588(5) 0.6311(4) 0.4912(10) 0.086(2) Uani 1 1 d . . . . .
H42A H 0.604014 0.664414 0.503238 0.130 Uiso 1 1 calc R U . . .
H42B H 0.653267 0.586834 0.523745 0.130 Uiso 1 1 calc R U . . .
H42C H 0.656277 0.617376 0.435477 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 N1 2.075(7) . ?
Sb1 C1 2.131(4) . ?
Sb1 C33 2.187(4) . ?
Sb1A N2 2.092(10) . ?
Sb1A C1 2.137(4) . ?
Sb1A C33 2.187(4) . ?
Si1 C33 1.862(4) . ?
Si1 C35 1.864(5) . ?
Si1 C34 1.865(10) . ?
Si1 C36 1.872(10) . ?
N1 C7 1.380(11) . ?
N1 C8 1.411(9) . ?
C1 C2 1.376(10) . ?
C1 C6 1.409(10) . ?
N2 C20 1.333(11) . ?
N2 C21 1.441(9) . ?
C2 C3 1.359(12) . ?
C2 C7 1.499(9) . ?
C3 C4 1.412(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.341(12) . ?
C4 H4 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.434(11) . ?
C6 C20 1.461(10) . ?
C5 H5 0.9500 . ?
C8 C13 1.401(11) . ?
C8 C9 1.416(12) . ?
C9 C10 1.376(11) . ?
C9 C14 1.508(12) . ?
C10 C11 1.391(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(12) . ?
C12 H12 0.9500 . ?
C13 C17 1.567(12) . ?
C14 C15 1.520(16) . ?
C14 C16 1.549(15) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.499(13) . ?
C17 C18 1.520(12) . ?
C17 H17 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C26 1.405(12) . ?
C21 C22 1.414(12) . ?
C22 C23 1.400(11) . ?
C22 C27 1.473(13) . ?
C23 C24 1.373(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(11) . ?
C25 H25 0.9500 . ?
C26 C30 1.516(13) . ?
C27 C29 1.542(13) . ?
C27 C28 1.556(13) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.505(16) . ?
C30 C32 1.530(16) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.483(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.414(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.417(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.410(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.459(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 C1 80.2(3) . . ?
N1 Sb1 C33 100.0(3) . . ?
C1 Sb1 C33 100.45(16) . . ?
N2 Sb1A C1 81.3(3) . . ?
N2 Sb1A C33 100.1(4) . . ?
C1 Sb1A C33 100.25(18) . . ?
C33 Si1 C35 110.0(2) . . ?
C33 Si1 C34 110.3(5) . . ?
C35 Si1 C34 108.2(6) . . ?
C33 Si1 C36 109.8(4) . . ?
C35 Si1 C36 110.1(6) . . ?
C34 Si1 C36 108.4(3) . . ?
C7 N1 C8 116.4(5) . . ?
C7 N1 Sb1 115.2(4) . . ?
C8 N1 Sb1 127.6(5) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 Sb1 111.7(5) . . ?
C6 C1 Sb1 128.0(5) . . ?
C2 C1 Sb1A 131.6(5) . . ?
C6 C1 Sb1A 108.0(5) . . ?
C20 N2 C21 119.5(5) . . ?
C20 N2 Sb1A 113.9(4) . . ?
C21 N2 Sb1A 126.3(5) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 C7 121.6(6) . . ?
C1 C2 C7 118.0(6) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C7 C2 114.1(6) . . ?
N1 C7 H7A 108.7 . . ?
C2 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 C20 119.8(7) . . ?
C5 C6 C20 121.2(6) . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C13 C8 N1 120.5(7) . . ?
C13 C8 C9 119.2(7) . . ?
N1 C8 C9 120.2(7) . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 C14 118.8(8) . . ?
C8 C9 C14 122.0(7) . . ?
C9 C10 C11 121.6(8) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 121.1(8) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.9(8) . . ?
C12 C13 C17 119.4(8) . . ?
C8 C13 C17 120.6(7) . . ?
C9 C14 C15 113.7(9) . . ?
C9 C14 C16 109.2(8) . . ?
C15 C14 C16 112.7(10) . . ?
C9 C14 H14 106.9 . . ?
C15 C14 H14 106.9 . . ?
C16 C14 H14 106.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.2(8) . . ?
C19 C17 C13 109.8(7) . . ?
C18 C17 C13 110.9(8) . . ?
C19 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
C13 C17 H17 108.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C20 C6 116.4(6) . . ?
N2 C20 H20 121.8 . . ?
C6 C20 H20 121.8 . . ?
C26 C21 C22 121.8(7) . . ?
C26 C21 N2 119.0(7) . . ?
C22 C21 N2 119.3(7) . . ?
C23 C22 C21 117.2(8) . . ?
C23 C22 C27 119.9(8) . . ?
C21 C22 C27 122.9(7) . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.5(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 117.7(8) . . ?
C21 C26 C30 121.8(7) . . ?
C25 C26 C30 120.2(8) . . ?
C22 C27 C29 114.9(8) . . ?
C22 C27 C28 111.6(8) . . ?
C29 C27 C28 107.8(8) . . ?
C22 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 112.2(8) . . ?
C31 C30 C32 109.6(10) . . ?
C26 C30 C32 110.3(9) . . ?
C31 C30 H30 108.2 . . ?
C26 C30 H30 108.2 . . ?
C32 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 Sb1 113.81(19) . . ?
Si1 C33 Sb1A 113.97(19) . . ?
Si1 C33 H33A 108.8 . . ?
Sb1 C33 H33A 108.8 . . ?
Si1 C33 H33B 108.8 . . ?
Sb1 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 114.7(9) . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 124.9(9) . . ?
C38 C39 H39A 106.1 . . ?
C40 C39 H39A 106.1 . . ?
C38 C39 H39B 106.1 . . ?
C40 C39 H39B 106.1 . . ?
H39A C39 H39B 106.3 . . ?
C41 C40 C39 127.8(6) . . ?
C41 C40 H40A 105.3 . . ?
C39 C40 H40A 105.3 . . ?
C41 C40 H40B 105.3 . . ?
C39 C40 H40B 105.3 . . ?
H40A C40 H40B 106.0 . . ?
C40 C41 C42 125.5(8) . . ?
C40 C41 H41A 106.0 . . ?
C42 C41 H41A 106.0 . . ?
C40 C41 H41B 106.0 . . ?
C42 C41 H41B 106.0 . . ?
H41A C41 H41B 106.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.058



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Sb
_database_code_depnum_ccdc_archive 'CCDC 2203729'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H30 N2 Sb Si, C F3 O3 S'
_chemical_formula_sum            'C17 H30 F3 N2 O3 S Sb Si'
_chemical_formula_weight         549.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1611(7)
_cell_length_b                   10.0853(8)
_cell_length_c                   13.3015(10)
_cell_angle_alpha                87.219(3)
_cell_angle_beta                 79.274(3)
_cell_angle_gamma                72.520(3)
_cell_volume                     1151.69(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42612
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.785
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            42574
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         32.652
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7535
_reflns_number_gt                5697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+4.3475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7535
_refine_ls_number_parameters     288
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.66275(3) 0.56430(3) 0.70196(2) 0.02035(7) Uani 1 1 d . U . . .
S1 S 0.23486(13) 1.10918(10) 0.76015(8) 0.0318(2) Uani 1 1 d . U . . .
Si1 Si 0.86832(13) 0.68019(11) 0.84437(8) 0.0256(2) Uani 1 1 d . U . . .
O1 O 0.1526(5) 1.2411(3) 0.8087(3) 0.0555(10) Uani 1 1 d . U . . .
N1 N 0.6981(3) 0.7032(3) 0.5507(2) 0.0196(6) Uani 1 1 d . U . . .
C1 C 0.7257(4) 0.4232(4) 0.5775(3) 0.0197(6) Uani 1 1 d . U . . .
O2 O 0.1524(6) 1.0582(4) 0.6978(4) 0.0731(14) Uani 1 1 d . U . . .
N2 N 0.6753(4) 0.3384(3) 0.7784(2) 0.0277(7) Uani 1 1 d . U . . .
C2 C 0.7128(4) 0.4773(4) 0.4808(3) 0.0212(7) Uani 1 1 d . U . . .
O3 O 0.3910(5) 1.0950(4) 0.7142(4) 0.0694(12) Uani 1 1 d . U . . .
C3 C 0.7462(4) 0.3860(4) 0.3985(3) 0.0273(8) Uani 1 1 d . U . . .
H3 H 0.7398 0.4212 0.3314 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7889(4) 0.2434(4) 0.4150(3) 0.0304(8) Uani 1 1 d . U . . .
H4 H 0.8118 0.1813 0.3588 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7984(4) 0.1909(4) 0.5124(3) 0.0303(8) Uani 1 1 d . U . . .
H5 H 0.8257 0.0934 0.5230 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7680(4) 0.2813(4) 0.5952(3) 0.0240(7) Uani 1 1 d . U . . .
C8 C 0.8583(4) 0.7097(4) 0.5147(3) 0.0253(8) Uani 1 1 d . U . . .
H8A H 0.9287 0.6155 0.4998 0.038 Uiso 1 1 calc R U . . .
H8B H 0.8910 0.7521 0.5680 0.038 Uiso 1 1 calc R U . . .
H8C H 0.8616 0.7657 0.4525 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6525(4) 0.6323(4) 0.4713(3) 0.0220(7) Uani 1 1 d . U . . .
H7A H 0.6949 0.6606 0.4025 0.026 Uiso 1 1 calc R U . . .
H7B H 0.5377 0.6608 0.4792 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5927(5) 0.8473(4) 0.5670(3) 0.0313(9) Uani 1 1 d . U . . .
H9A H 0.5981 0.8981 0.5024 0.047 Uiso 1 1 calc R U . . .
H9B H 0.6246 0.8941 0.6182 0.047 Uiso 1 1 calc R U . . .
H9C H 0.4857 0.8448 0.5912 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7808(5) 0.2340(4) 0.7028(3) 0.0334(9) Uani 1 1 d . U . . .
H10A H 0.7551 0.1453 0.7142 0.040 Uiso 1 1 calc R U . . .
H10B H 0.8894 0.2171 0.7127 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7230(6) 0.3109(5) 0.8793(3) 0.0396(10) Uani 1 1 d . U . . .
H11A H 0.8304 0.3132 0.8735 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7161 0.2190 0.9031 0.059 Uiso 1 1 calc R U . . .
H11C H 0.6542 0.3820 0.9285 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5132(5) 0.3327(5) 0.7884(3) 0.0374(10) Uani 1 1 d . U . . .
H12A H 0.4811 0.3487 0.7214 0.056 Uiso 1 1 calc R U . . .
H12B H 0.4437 0.4045 0.8368 0.056 Uiso 1 1 calc R U . . .
H12C H 0.5077 0.2410 0.8135 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8841(4) 0.5541(4) 0.7400(3) 0.0204(7) Uani 1 1 d . U . . .
H13A H 0.9334 0.4585 0.7622 0.024 Uiso 1 1 calc R U . . .
H13B H 0.9526 0.5737 0.6780 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7105(6) 0.6676(5) 0.9524(3) 0.0381(10) Uani 1 1 d . U . . .
H14A H 0.6112 0.6922 0.9281 0.057 Uiso 1 1 calc R U . . .
H14B H 0.7035 0.7318 1.0073 0.057 Uiso 1 1 calc R U . . .
H14C H 0.7342 0.5723 0.9783 0.057 Uiso 1 1 calc R U . . .
C15 C 1.0566(5) 0.6347(5) 0.8913(4) 0.0402(10) Uani 1 1 d . U . . .
H15A H 1.0917 0.5345 0.9037 0.060 Uiso 1 1 calc R U . . .
H15B H 1.0423 0.6853 0.9552 0.060 Uiso 1 1 calc R U . . .
H15C H 1.1347 0.6604 0.8398 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8183(6) 0.8624(4) 0.7960(3) 0.0363(10) Uani 1 1 d . U . . .
H16A H 0.8963 0.8696 0.7364 0.054 Uiso 1 1 calc R U . . .
H16B H 0.8167 0.9259 0.8500 0.054 Uiso 1 1 calc R U . . .
H16C H 0.7155 0.8872 0.7764 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2529(8) 0.9880(5) 0.8631(4) 0.0529(12) Uani 1 1 d D U . . .
F1 F 0.298(4) 0.859(2) 0.8468(19) 0.059(5) Uani 0.35(3) 1 d D U P A 1
F2 F 0.272(4) 1.0190(17) 0.9451(11) 0.076(5) Uani 0.35(3) 1 d D U P A 1
F3 F 0.076(2) 0.998(2) 0.8896(15) 0.080(4) Uani 0.35(3) 1 d D U P A 1
F1A F 0.3341(16) 0.8585(10) 0.8227(11) 0.054(2) Uani 0.65(3) 1 d D U P A 2
F2A F 0.3599(17) 1.0155(8) 0.9186(8) 0.073(3) Uani 0.65(3) 1 d D U P A 2
F3A F 0.1353(16) 0.9854(9) 0.9276(9) 0.090(4) Uani 0.65(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.116(3) . ?
Sb1 C13 2.152(3) . ?
Sb1 N1 2.423(3) . ?
Sb1 N2 2.429(3) . ?
S1 O3 1.414(4) . ?
S1 O2 1.425(4) . ?
S1 O1 1.433(3) . ?
S1 C17 1.787(5) . ?
Si1 C15 1.864(4) . ?
Si1 C14 1.868(4) . ?
Si1 C16 1.868(4) . ?
Si1 C13 1.884(4) . ?
N1 C8 1.477(4) . ?
N1 C9 1.484(4) . ?
N1 C7 1.489(5) . ?
C1 C2 1.384(5) . ?
C1 C6 1.387(5) . ?
N2 C11 1.477(5) . ?
N2 C10 1.478(5) . ?
N2 C12 1.484(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.501(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.501(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 F2 1.205(14) . ?
C17 F3A 1.253(10) . ?
C17 F1 1.26(2) . ?
C17 F1A 1.372(10) . ?
C17 F2A 1.428(11) . ?
C17 F3 1.56(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 C13 102.74(13) . . ?
C1 Sb1 N1 74.85(12) . . ?
C13 Sb1 N1 93.84(12) . . ?
C1 Sb1 N2 74.57(12) . . ?
C13 Sb1 N2 90.82(12) . . ?
N1 Sb1 N2 149.35(11) . . ?
O3 S1 O2 113.5(3) . . ?
O3 S1 O1 114.7(2) . . ?
O2 S1 O1 115.5(2) . . ?
O3 S1 C17 103.4(3) . . ?
O2 S1 C17 103.2(3) . . ?
O1 S1 C17 104.6(2) . . ?
C15 Si1 C14 109.2(2) . . ?
C15 Si1 C16 110.3(2) . . ?
C14 Si1 C16 108.2(2) . . ?
C15 Si1 C13 109.11(19) . . ?
C14 Si1 C13 109.29(18) . . ?
C16 Si1 C13 110.61(18) . . ?
C8 N1 C9 108.4(3) . . ?
C8 N1 C7 109.0(3) . . ?
C9 N1 C7 109.8(3) . . ?
C8 N1 Sb1 115.4(2) . . ?
C9 N1 Sb1 110.7(2) . . ?
C7 N1 Sb1 103.4(2) . . ?
C2 C1 C6 122.0(3) . . ?
C2 C1 Sb1 118.0(3) . . ?
C6 C1 Sb1 119.9(3) . . ?
C11 N2 C10 110.1(3) . . ?
C11 N2 C12 108.8(3) . . ?
C10 N2 C12 110.2(3) . . ?
C11 N2 Sb1 118.1(2) . . ?
C10 N2 Sb1 106.3(2) . . ?
C12 N2 Sb1 103.1(2) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 C7 117.8(3) . . ?
C3 C2 C7 123.2(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C10 117.6(3) . . ?
C5 C6 C10 123.9(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 C2 110.7(3) . . ?
N1 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 111.5(3) . . ?
N2 C10 H10A 109.3 . . ?
C6 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C6 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 Sb1 113.12(17) . . ?
Si1 C13 H13A 109.0 . . ?
Sb1 C13 H13A 109.0 . . ?
Si1 C13 H13B 109.0 . . ?
Sb1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F2 C17 F1 113.1(16) . . ?
F3A C17 F1A 111.8(9) . . ?
F3A C17 F2A 106.5(7) . . ?
F1A C17 F2A 101.8(9) . . ?
F2 C17 F3 99.6(13) . . ?
F1 C17 F3 94.8(16) . . ?
F2 C17 S1 121.5(8) . . ?
F3A C17 S1 120.1(7) . . ?
F1 C17 S1 121.4(12) . . ?
F1A C17 S1 108.1(7) . . ?
F2A C17 S1 106.7(6) . . ?
F3 C17 S1 95.7(9) . . ?

_refine_diff_density_max         2.175
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.172



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Bi
_database_code_depnum_ccdc_archive 'CCDC 2203728'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H50 Bi N2 Si, C F3 O3 S'
_chemical_formula_sum            'C37 H50 Bi F3 N2 O3 S Si'
_chemical_formula_weight         896.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8907(7)
_cell_length_b                   13.5122(5)
_cell_length_c                   21.3741(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.234(2)
_cell_angle_gamma                90
_cell_volume                     4008.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    94085
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    4.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3339
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.950
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            85620
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.1470
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8304
_reflns_number_gt                6387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+9.6227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8304
_refine_ls_number_parameters     453
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.28364(2) 0.30984(2) 0.62331(2) 0.02011(5) Uani 1 1 d . U . . .
S1 S 0.32422(9) 0.29708(10) 0.43054(6) 0.0311(3) Uani 1 1 d . U . . .
Si1 Si 0.24500(11) 0.27794(11) 0.78128(7) 0.0351(4) Uani 1 1 d . U . . .
F1 F 0.3789(4) 0.2329(3) 0.32285(19) 0.0974(16) Uani 1 1 d . U . . .
O1 O 0.3356(4) 0.2566(4) 0.4921(2) 0.0768(16) Uani 1 1 d . U . . .
N1 N 0.1185(3) 0.3674(3) 0.58522(18) 0.0220(9) Uani 1 1 d . U . . .
C1 C 0.2969(3) 0.4526(3) 0.5750(2) 0.0192(10) Uani 1 1 d . U . . .
F2 F 0.4730(4) 0.1943(5) 0.4000(2) 0.129(2) Uani 1 1 d . U . . .
O2 O 0.2286(3) 0.2956(4) 0.4053(2) 0.0719(14) Uani 1 1 d . U . . .
N2 N 0.4541(3) 0.3616(3) 0.63046(17) 0.0200(8) Uani 1 1 d . U . . .
C2 C 0.2169(3) 0.4948(3) 0.5453(2) 0.0237(11) Uani 1 1 d . U . . .
F3 F 0.3439(5) 0.1201(3) 0.3852(2) 0.1216(19) Uani 1 1 d . U . . .
O3 O 0.3744(3) 0.3860(3) 0.4195(2) 0.0710(14) Uani 1 1 d . U . . .
C3 C 0.2275(4) 0.5801(4) 0.5092(3) 0.0365(13) Uani 1 1 d . U . . .
H3 H 0.1730 0.6096 0.4884 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3181(4) 0.6213(4) 0.5039(3) 0.0400(14) Uani 1 1 d . U . . .
H4 H 0.3253 0.6792 0.4794 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3989(4) 0.5791(3) 0.5341(2) 0.0299(12) Uani 1 1 d . U . . .
H5 H 0.4607 0.6081 0.5304 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3874(3) 0.4932(3) 0.5700(2) 0.0204(10) Uani 1 1 d . U . . .
C8 C 0.0272(3) 0.3187(4) 0.5930(2) 0.0262(10) Uani 1 1 d . U . . .
C7 C 0.1249(3) 0.4453(4) 0.5524(2) 0.0258(11) Uani 1 1 d . U . . .
H7 H 0.0685 0.4718 0.5321 0.031 Uiso 1 1 calc R U . . .
C9 C -0.0378(3) 0.3592(4) 0.6344(2) 0.0299(11) Uani 1 1 d . U . . .
C10 C -0.1223(4) 0.3062(5) 0.6426(3) 0.0419(13) Uani 1 1 d . U . . .
H10 H -0.1688 0.3314 0.6698 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1398(4) 0.2177(4) 0.6121(3) 0.0468(15) Uani 1 1 d . U . . .
H11 H -0.1975 0.1822 0.6190 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0746(4) 0.1808(5) 0.5719(3) 0.0467(15) Uani 1 1 d . U . . .
H12 H -0.0882 0.1202 0.5508 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0108(4) 0.2293(4) 0.5613(3) 0.0368(13) Uani 1 1 d . U . . .
C14 C -0.0199(4) 0.4573(4) 0.6676(3) 0.0372(13) Uani 1 1 d . U . . .
H14 H 0.0491 0.4756 0.6625 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0822(5) 0.5391(4) 0.6373(3) 0.0548(18) Uani 1 1 d . U . . .
H15A H -0.0699 0.5428 0.5925 0.082 Uiso 1 1 calc R U . . .
H15B H -0.0662 0.6026 0.6572 0.082 Uiso 1 1 calc R U . . .
H15C H -0.1504 0.5241 0.6428 0.082 Uiso 1 1 calc R U . . .
C16 C -0.0369(5) 0.4510(5) 0.7370(3) 0.0576(18) Uani 1 1 d . U . . .
H16A H -0.1054 0.4385 0.7433 0.086 Uiso 1 1 calc R U . . .
H16B H -0.0179 0.5135 0.7572 0.086 Uiso 1 1 calc R U . . .
H16C H 0.0016 0.3968 0.7555 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0821(5) 0.1888(5) 0.5163(3) 0.0599(17) Uani 1 1 d . U . . .
H17 H 0.1357 0.2378 0.5133 0.072 Uiso 1 1 calc R U . A 1
C20 C 0.4689(3) 0.4421(3) 0.6010(2) 0.0211(10) Uani 1 1 d . U . . .
H20 H 0.5321 0.4685 0.5993 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5305(3) 0.3116(4) 0.6653(2) 0.0222(9) Uani 1 1 d . U . . .
C22 C 0.5556(3) 0.2159(3) 0.6472(2) 0.0270(11) Uani 1 1 d . U . . .
C23 C 0.6259(4) 0.1666(4) 0.6844(3) 0.0324(12) Uani 1 1 d . U . . .
H23 H 0.6462 0.1024 0.6726 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6658(4) 0.2094(4) 0.7375(3) 0.0348(13) Uani 1 1 d . U . . .
H24 H 0.7120 0.1738 0.7626 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6395(3) 0.3031(4) 0.7546(2) 0.0331(12) Uani 1 1 d . U . . .
H25 H 0.6680 0.3317 0.7915 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5719(3) 0.3573(4) 0.7191(2) 0.0259(11) Uani 1 1 d . U . . .
C27 C 0.5106(4) 0.1651(3) 0.5893(2) 0.0319(12) Uani 1 1 d . U . . .
H27 H 0.4732 0.2159 0.5646 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5860(4) 0.1204(4) 0.5466(3) 0.0457(15) Uani 1 1 d . U . . .
H28A H 0.5535 0.0938 0.5087 0.069 Uiso 1 1 calc R U . . .
H28B H 0.6207 0.0671 0.5688 0.069 Uiso 1 1 calc R U . . .
H28C H 0.6316 0.1720 0.5350 0.069 Uiso 1 1 calc R U . . .
C29 C 0.4409(4) 0.0840(4) 0.6075(3) 0.0400(14) Uani 1 1 d . U . . .
H29A H 0.4035 0.0620 0.5702 0.060 Uiso 1 1 calc R U . . .
H29B H 0.3971 0.1099 0.6384 0.060 Uiso 1 1 calc R U . . .
H29C H 0.4772 0.0280 0.6255 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5468(4) 0.4614(4) 0.7407(2) 0.0311(12) Uani 1 1 d . U . . .
H30 H 0.4938 0.4871 0.7122 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6334(5) 0.5311(4) 0.7358(3) 0.0536(17) Uani 1 1 d . U . . .
H31A H 0.6548 0.5312 0.6927 0.080 Uiso 1 1 calc R U . . .
H31B H 0.6860 0.5082 0.7641 0.080 Uiso 1 1 calc R U . . .
H31C H 0.6146 0.5982 0.7476 0.080 Uiso 1 1 calc R U . . .
C32 C 0.5112(4) 0.4635(4) 0.8077(3) 0.0472(15) Uani 1 1 d . U . . .
H32A H 0.4926 0.5312 0.8185 0.071 Uiso 1 1 calc R U . . .
H32B H 0.5628 0.4409 0.8369 0.071 Uiso 1 1 calc R U . . .
H32C H 0.4553 0.4196 0.8106 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2609(4) 0.3741(4) 0.7201(2) 0.0271(11) Uani 1 1 d . U . . .
H33A H 0.3171 0.4159 0.7324 0.032 Uiso 1 1 calc R U . . .
H33B H 0.2033 0.4172 0.7180 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3551(5) 0.1988(5) 0.7885(3) 0.0576(17) Uani 1 1 d . U . . .
H34A H 0.3635 0.1633 0.7491 0.086 Uiso 1 1 calc R U . . .
H34B H 0.3480 0.1510 0.8225 0.086 Uiso 1 1 calc R U . . .
H34C H 0.4116 0.2406 0.7977 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2237(5) 0.3391(5) 0.8577(3) 0.065(2) Uani 1 1 d . U . . .
H35A H 0.1655 0.3799 0.8538 0.097 Uiso 1 1 calc R U . . .
H35B H 0.2791 0.3810 0.8695 0.097 Uiso 1 1 calc R U . . .
H35C H 0.2155 0.2885 0.8899 0.097 Uiso 1 1 calc R U . . .
C36 C 0.1406(5) 0.1972(5) 0.7574(3) 0.0616(18) Uani 1 1 d . U . . .
H36A H 0.0844 0.2385 0.7466 0.092 Uiso 1 1 calc R U . . .
H36B H 0.1256 0.1531 0.7921 0.092 Uiso 1 1 calc R U . . .
H36C H 0.1571 0.1575 0.7210 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3843(6) 0.2083(5) 0.3832(3) 0.0667(18) Uani 1 1 d . U . . .
C18 C 0.0489(15) 0.1643(16) 0.4543(7) 0.068(4) Uani 0.57(2) 1 d . U P B 1
H18A H -0.0092 0.1234 0.4560 0.101 Uiso 0.57(2) 1 calc R U P B 1
H18B H 0.0992 0.1275 0.4333 0.101 Uiso 0.57(2) 1 calc R U P B 1
H18C H 0.0339 0.2252 0.4309 0.101 Uiso 0.57(2) 1 calc R U P B 1
C19 C 0.1271(14) 0.0858(13) 0.5508(10) 0.066(3) Uani 0.57(2) 1 d . U P B 1
H19A H 0.0771 0.0346 0.5509 0.099 Uiso 0.57(2) 1 calc R U P B 1
H19B H 0.1484 0.1009 0.5940 0.099 Uiso 0.57(2) 1 calc R U P B 1
H19C H 0.1820 0.0619 0.5276 0.099 Uiso 0.57(2) 1 calc R U P B 1
C18A C 0.018(2) 0.210(2) 0.4456(10) 0.068(4) Uani 0.43(2) 1 d . U P B 2
H18D H 0.0573 0.1915 0.4105 0.101 Uiso 0.43(2) 1 calc R U P B 2
H18E H 0.0005 0.2802 0.4423 0.101 Uiso 0.43(2) 1 calc R U P B 2
H18F H -0.0414 0.1699 0.4443 0.101 Uiso 0.43(2) 1 calc R U P B 2
C19A C 0.1161(19) 0.0969(18) 0.5205(13) 0.066(3) Uani 0.43(2) 1 d . U P B 2
H19D H 0.1578 0.0907 0.5583 0.099 Uiso 0.43(2) 1 calc R U P B 2
H19E H 0.1531 0.0820 0.4836 0.099 Uiso 0.43(2) 1 calc R U P B 2
H19F H 0.0622 0.0503 0.5227 0.099 Uiso 0.43(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C1 2.198(4) . ?
Bi1 C33 2.276(5) . ?
Bi1 N2 2.468(4) . ?
Bi1 N1 2.527(4) . ?
S1 O3 1.414(4) . ?
S1 O2 1.414(4) . ?
S1 O1 1.428(4) . ?
S1 C37 1.796(7) . ?
Si1 C33 1.863(5) . ?
Si1 C35 1.864(6) . ?
Si1 C34 1.867(6) . ?
Si1 C36 1.870(6) . ?
F1 C37 1.332(7) . ?
N1 C7 1.271(6) . ?
N1 C8 1.443(6) . ?
C1 C6 1.381(6) . ?
C1 C2 1.382(6) . ?
F2 C37 1.283(8) . ?
N2 C20 1.277(6) . ?
N2 C21 1.441(5) . ?
C2 C3 1.399(7) . ?
C2 C7 1.455(6) . ?
F3 C37 1.318(9) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(6) . ?
C5 H5 0.9500 . ?
C6 C20 1.463(6) . ?
C8 C13 1.399(7) . ?
C8 C9 1.401(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.392(7) . ?
C9 C14 1.519(7) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C17 1.510(8) . ?
C14 C16 1.515(8) . ?
C14 C15 1.531(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19A 1.33(2) . ?
C17 C18 1.425(16) . ?
C17 C19 1.68(2) . ?
C17 C18A 1.75(2) . ?
C17 H17 1.0000 . ?
C20 H20 0.9500 . ?
C21 C22 1.398(7) . ?
C21 C26 1.407(6) . ?
C22 C23 1.404(7) . ?
C22 C27 1.527(7) . ?
C23 C24 1.371(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(6) . ?
C25 H25 0.9500 . ?
C26 C30 1.527(7) . ?
C27 C29 1.522(7) . ?
C27 C28 1.539(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.533(7) . ?
C30 C31 1.533(7) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Bi1 C33 96.24(17) . . ?
C1 Bi1 N2 71.53(14) . . ?
C33 Bi1 N2 90.13(15) . . ?
C1 Bi1 N1 70.76(15) . . ?
C33 Bi1 N1 91.10(15) . . ?
N2 Bi1 N1 142.17(12) . . ?
O3 S1 O2 114.3(3) . . ?
O3 S1 O1 116.2(3) . . ?
O2 S1 O1 114.5(3) . . ?
O3 S1 C37 103.4(3) . . ?
O2 S1 C37 103.0(3) . . ?
O1 S1 C37 103.0(3) . . ?
C33 Si1 C35 109.5(3) . . ?
C33 Si1 C34 109.8(3) . . ?
C35 Si1 C34 109.8(3) . . ?
C33 Si1 C36 109.1(3) . . ?
C35 Si1 C36 110.5(3) . . ?
C34 Si1 C36 108.2(3) . . ?
C7 N1 C8 121.5(4) . . ?
C7 N1 Bi1 110.5(3) . . ?
C8 N1 Bi1 127.8(3) . . ?
C6 C1 C2 121.2(4) . . ?
C6 C1 Bi1 118.6(3) . . ?
C2 C1 Bi1 119.9(3) . . ?
C20 N2 C21 121.6(4) . . ?
C20 N2 Bi1 112.5(3) . . ?
C21 N2 Bi1 125.8(3) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 C7 117.1(4) . . ?
C3 C2 C7 123.3(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C20 117.9(4) . . ?
C5 C6 C20 122.4(4) . . ?
C13 C8 C9 123.1(5) . . ?
C13 C8 N1 117.7(4) . . ?
C9 C8 N1 119.0(5) . . ?
N1 C7 C2 121.3(4) . . ?
N1 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C10 C9 C8 116.5(5) . . ?
C10 C9 C14 120.9(5) . . ?
C8 C9 C14 122.6(5) . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.6(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 117.1(5) . . ?
C12 C13 C17 121.4(5) . . ?
C8 C13 C17 121.5(5) . . ?
C16 C14 C9 112.3(5) . . ?
C16 C14 C15 110.4(5) . . ?
C9 C14 C15 110.7(4) . . ?
C16 C14 H14 107.8 . . ?
C9 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19A C17 C13 122.3(13) . . ?
C18 C17 C13 118.7(10) . . ?
C18 C17 C19 108.4(10) . . ?
C13 C17 C19 105.2(8) . . ?
C19A C17 C18A 112.3(12) . . ?
C13 C17 C18A 99.5(10) . . ?
C18 C17 H17 108.0 . . ?
C13 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
N2 C20 C6 119.3(4) . . ?
N2 C20 H20 120.3 . . ?
C6 C20 H20 120.3 . . ?
C22 C21 C26 122.3(4) . . ?
C22 C21 N2 118.4(4) . . ?
C26 C21 N2 119.1(4) . . ?
C21 C22 C23 117.2(5) . . ?
C21 C22 C27 122.9(4) . . ?
C23 C22 C27 119.9(4) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 117.5(5) . . ?
C25 C26 C30 118.4(4) . . ?
C21 C26 C30 124.2(4) . . ?
C29 C27 C22 111.2(4) . . ?
C29 C27 C28 108.9(4) . . ?
C22 C27 C28 113.0(4) . . ?
C29 C27 H27 107.8 . . ?
C22 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 112.7(4) . . ?
C26 C30 C31 110.9(5) . . ?
C32 C30 C31 109.6(5) . . ?
C26 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 Bi1 113.3(2) . . ?
Si1 C33 H33A 108.9 . . ?
Bi1 C33 H33A 108.9 . . ?
Si1 C33 H33B 108.9 . . ?
Bi1 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F2 C37 F3 105.2(6) . . ?
F2 C37 F1 108.9(7) . . ?
F3 C37 F1 104.5(6) . . ?
F2 C37 S1 113.8(5) . . ?
F3 C37 S1 112.2(6) . . ?
F1 C37 S1 111.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.123



